Fluorine in PDB 2wu6: Crystal Structure of the Human CLK3 in Complex with Dki

All present enzymatic activity of Crystal Structure of the Human CLK3 in Complex with Dki:
2.7.12.1;

The structure of Crystal Structure of the Human CLK3 in Complex with Dki, PDB code: 2wu6 was solved by J.R.C.Muniz, O.Fedorov, O.King, P.Filippakopoulos, A.N.Bullock, C.Phillips, T.Heightman, E.Ugochukwu, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, J.Weigelt, C.Bountra, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	73.74 / 1.92
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	89.150, 62.330, 74.150, 90.00, 96.04, 90.00
R / Rfree (%)	17 / 21.137

The structure of Crystal Structure of the Human CLK3 in Complex with Dki also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Human CLK3 in Complex with Dki (pdb code 2wu6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Human CLK3 in Complex with Dki, PDB code: 2wu6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Human CLK3 in Complex with Dki


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Human CLK3 in Complex with Dki within 5.0Å range: probe atom residue distance (Å) B Occ A:F1484 b:28.6 occ:1.00 FAF A:DKI1484 0.0 28.6 1.0 CAU A:DKI1484 1.4 23.8 1.0 CAZ A:DKI1484 2.4 21.5 1.0 CAI A:DKI1484 2.4 22.7 1.0 NAQ A:DKI1484 2.8 20.8 1.0 CG2 A:VAL170 3.3 12.9 1.0 CAS A:DKI1484 3.3 21.2 1.0 SAE A:DKI1484 3.5 21.0 1.0 CG1 A:VAL170 3.6 10.5 1.0 CAV A:DKI1484 3.6 20.2 1.0 CAH A:DKI1484 3.7 19.4 1.0 CB A:VAL170 4.1 10.8 1.0 CAJ A:DKI1484 4.1 19.9 1.0 CB A:LYS186 4.2 9.7 1.0 O A:HOH2158 4.4 19.9 1.0 NBA A:DKI1484 4.4 19.2 1.0 CG A:LYS186 4.4 11.3 1.0 CD A:LYS186 4.4 13.6 1.0 O A:HOH2292 4.5 20.9 1.0 FAG A:DKI1484 4.7 20.7 1.0 O A:HOH2161 4.8 16.6 1.0 CE2 A:PHE236 4.8 8.9 1.0 CD2 A:PHE236 4.8 6.4 1.0 NAP A:DKI1484 4.9 20.0 1.0 CA A:LYS186 4.9 9.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Human CLK3 in Complex with Dki


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Human CLK3 in Complex with Dki within 5.0Å range: probe atom residue distance (Å) B Occ A:F1484 b:20.7 occ:1.00 FAG A:DKI1484 0.0 20.7 1.0 CAV A:DKI1484 1.3 20.2 1.0 CAJ A:DKI1484 2.3 19.9 1.0 CAZ A:DKI1484 2.4 21.5 1.0 NAQ A:DKI1484 2.7 20.8 1.0 CD2 A:LEU290 3.0 17.9 1.0 O A:HOH2131 3.1 13.0 1.0 O A:HOH2292 3.3 20.9 1.0 CAS A:DKI1484 3.6 21.2 1.0 CAH A:DKI1484 3.6 19.4 1.0 CAU A:DKI1484 3.6 23.8 1.0 CB A:ALA319 3.7 6.9 1.0 CG A:LEU290 3.7 14.8 1.0 O A:GLU287 3.7 9.4 1.0 CD1 A:LEU290 3.8 14.4 1.0 CAI A:DKI1484 4.1 22.7 1.0 SAE A:DKI1484 4.2 21.0 1.0 NBA A:DKI1484 4.4 19.2 1.0 NAP A:DKI1484 4.6 20.0 1.0 CA A:ASN288 4.6 8.4 1.0 O A:HOH2090 4.7 24.3 1.0 O A:HOH2158 4.7 19.9 1.0 FAF A:DKI1484 4.7 28.6 1.0 OD1 A:ASN288 4.8 8.0 1.0 C A:GLU287 4.8 10.0 1.0 C A:ASN288 4.9 8.9 1.0

O.Fedorov, K.Huber, A.Eisenreich, P.Filippakopoulos, O.King, A.N.Bullock, D.Szklarczyk, L.J.Jensen, D.Fabbro, J.Trappe, U.Rauch, F.Bracher, S.Knapp. Specific Clk Inhibitors From A Novel Chemotype For Regulation of Alternative Splicing. Chem.Biol V. 18 67 2011.
ISSN: ISSN 1074-5521
PubMed: 21276940
DOI: 10.1016/J.CHEMBIOL.2010.11.009